REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1jnh_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLQQSGAE LARPGASVKL ScRTSGYSFT TYWMQWVRQR PGQGLEWIAA DATA SEQUENCE IYPGDDDARY TQKFKGKATL TADRSSSIVY LQLNSLTSED SAVYScSRGR DATA SEQUENCE SLYYTMDYWG QGTSVTVXXX TTPPSVYPLA PGSAAQTNSM VTLGcLVKGY DATA SEQUENCE FPEPVTVSWN TGSLSSGVHT FPAVLQSDLY TLSSSVTVPS STWPSETVTc DATA SEQUENCE NVAHPASSTK VDKKIVP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.506 176.600 -0.157 0.000 1.382 1 E CA 0.000 56.337 56.400 -0.105 0.000 0.976 1 E CB 0.000 29.665 29.700 -0.058 0.000 0.812 2 V N 3.761 123.491 119.914 -0.306 0.000 2.694 2 V HA 0.101 4.221 4.120 0.000 0.000 0.306 2 V C 0.376 176.271 176.094 -0.332 0.000 1.054 2 V CA 1.059 63.121 62.300 -0.398 0.000 1.161 2 V CB 0.487 31.713 31.823 -0.994 0.000 0.916 2 V HN 0.270 nan 8.190 nan 0.000 0.490 3 Q N 4.813 124.538 119.800 -0.124 0.000 2.468 3 Q HA 0.581 4.921 4.340 0.000 0.000 0.263 3 Q C -2.268 173.734 176.000 0.005 0.000 0.979 3 Q CA -0.873 54.883 55.803 -0.078 0.000 0.932 3 Q CB 1.648 30.342 28.738 -0.073 0.000 1.462 3 Q HN 0.623 nan 8.270 nan 0.000 0.403 4 L N 2.240 123.463 121.223 -0.000 0.000 2.343 4 L HA 0.567 4.907 4.340 0.000 0.000 0.278 4 L C -0.620 176.236 176.870 -0.022 0.000 0.996 4 L CA -0.732 54.107 54.840 -0.002 0.000 0.831 4 L CB 1.787 43.831 42.059 -0.023 0.000 1.232 4 L HN 0.712 nan 8.230 nan 0.000 0.413 5 Q N 2.783 122.566 119.800 -0.029 0.000 2.307 5 Q HA 0.386 4.726 4.340 0.000 0.000 0.262 5 Q C -1.068 174.920 176.000 -0.021 0.000 0.961 5 Q CA -0.516 55.273 55.803 -0.024 0.000 0.882 5 Q CB 1.943 30.664 28.738 -0.028 0.000 1.264 5 Q HN 0.565 nan 8.270 nan 0.000 0.446 6 Q N 1.023 120.822 119.800 -0.003 0.000 2.214 6 Q HA 0.360 4.700 4.340 0.000 0.000 0.251 6 Q C -0.094 175.926 176.000 0.034 0.000 0.936 6 Q CA -0.626 55.197 55.803 0.034 0.000 0.894 6 Q CB 1.729 30.501 28.738 0.058 0.000 1.252 6 Q HN 0.814 nan 8.270 nan 0.000 0.448 7 S N 0.274 116.003 115.700 0.048 0.000 2.612 7 S HA 0.325 4.795 4.470 0.000 0.000 0.253 7 S C 0.565 175.182 174.600 0.027 0.000 1.346 7 S CA -0.370 57.845 58.200 0.025 0.000 0.976 7 S CB 0.364 63.578 63.200 0.023 0.000 0.949 7 S HN 0.696 nan 8.310 nan 0.000 0.584 8 G N -0.507 108.298 108.800 0.008 0.000 2.588 8 G HA2 0.564 4.524 3.960 0.000 0.000 0.281 8 G HA3 0.564 4.524 3.960 0.000 0.000 0.281 8 G C 0.271 175.173 174.900 0.002 0.000 1.236 8 G CA -0.647 44.453 45.100 0.001 0.000 0.969 8 G HN 1.237 nan 8.290 nan 0.000 0.504 9 A N -0.820 121.995 122.820 -0.008 0.000 2.521 9 A HA 0.459 4.779 4.320 0.000 0.000 0.237 9 A C 0.244 177.812 177.584 -0.027 0.000 1.087 9 A CA 0.740 52.771 52.037 -0.010 0.000 0.777 9 A CB 0.238 19.220 19.000 -0.029 0.000 1.035 9 A HN 0.646 nan 8.150 nan 0.000 0.510 10 E N -0.478 119.709 120.200 -0.023 0.000 2.304 10 E HA 0.481 4.831 4.350 0.000 0.000 0.277 10 E C -1.623 174.956 176.600 -0.035 0.000 0.898 10 E CA -0.539 55.838 56.400 -0.037 0.000 0.764 10 E CB 1.469 31.148 29.700 -0.035 0.000 1.216 10 E HN 0.480 nan 8.360 nan 0.000 0.419 11 L N 2.716 123.908 121.223 -0.052 0.000 2.325 11 L HA 0.949 5.289 4.340 0.000 0.000 0.278 11 L C -1.192 175.662 176.870 -0.026 0.000 1.023 11 L CA -0.398 54.417 54.840 -0.041 0.000 0.811 11 L CB 1.124 43.143 42.059 -0.068 0.000 1.249 11 L HN 0.728 nan 8.230 nan 0.000 0.431 12 A N 5.595 128.410 122.820 -0.007 0.000 2.566 12 A HA 0.657 4.977 4.320 0.000 0.000 0.297 12 A C -0.787 176.804 177.584 0.013 0.000 1.059 12 A CA -0.858 51.177 52.037 -0.003 0.000 0.691 12 A CB 1.563 20.556 19.000 -0.012 0.000 1.282 12 A HN 0.716 nan 8.150 nan 0.000 0.401 13 R N 1.041 121.549 120.500 0.013 0.000 2.560 13 R HA 0.516 4.856 4.340 0.000 0.000 0.270 13 R C -2.743 173.570 176.300 0.022 0.000 1.074 13 R CA -1.485 54.628 56.100 0.022 0.000 1.140 13 R CB -0.448 29.864 30.300 0.021 0.000 1.073 13 R HN 0.317 nan 8.270 nan 0.000 0.527 14 P HA 0.018 nan 4.420 nan 0.000 0.268 14 P C 0.694 178.007 177.300 0.021 0.000 1.208 14 P CA 1.081 64.198 63.100 0.029 0.000 0.777 14 P CB 0.445 32.164 31.700 0.032 0.000 0.875 15 G N 0.306 109.119 108.800 0.021 0.000 2.284 15 G HA2 -0.276 3.684 3.960 0.000 0.000 0.261 15 G HA3 -0.276 3.684 3.960 0.000 0.000 0.261 15 G C 0.690 175.595 174.900 0.009 0.000 0.997 15 G CA 0.402 45.511 45.100 0.016 0.000 0.621 15 G HN 0.840 nan 8.290 nan 0.000 0.534 16 A N -0.226 122.598 122.820 0.007 0.000 2.398 16 A HA 0.883 5.203 4.320 0.000 0.000 0.264 16 A C 0.992 178.571 177.584 -0.009 0.000 1.564 16 A CA 1.404 53.440 52.037 -0.002 0.000 0.828 16 A CB 0.273 19.271 19.000 -0.004 0.000 1.444 16 A HN 2.263 nan 8.150 nan 0.000 0.565 17 S N -2.799 112.888 115.700 -0.022 0.000 2.588 17 S HA 0.627 5.097 4.470 0.000 0.000 0.269 17 S C -0.941 173.627 174.600 -0.054 0.000 1.157 17 S CA -0.011 58.166 58.200 -0.037 0.000 0.824 17 S CB 0.989 64.168 63.200 -0.034 0.000 1.126 17 S HN 2.136 nan 8.310 nan 0.000 0.464 18 V N -1.366 118.498 119.914 -0.084 0.000 3.007 18 V HA 0.792 4.912 4.120 0.000 0.000 0.311 18 V C -0.953 175.072 176.094 -0.114 0.000 1.120 18 V CA -0.907 61.334 62.300 -0.098 0.000 0.980 18 V CB 1.788 33.533 31.823 -0.129 0.000 1.033 18 V HN 1.129 nan 8.190 nan 0.000 0.429 19 K N 3.279 123.632 120.400 -0.078 0.000 2.464 19 K HA 0.645 4.965 4.320 0.000 0.000 0.252 19 K C -1.002 175.579 176.600 -0.032 0.000 1.000 19 K CA -0.583 55.679 56.287 -0.042 0.000 0.951 19 K CB 0.971 33.481 32.500 0.017 0.000 1.183 19 K HN 0.801 nan 8.250 nan 0.000 0.445 20 L N 1.687 122.827 121.223 -0.137 0.000 2.431 20 L HA 0.514 4.854 4.340 0.000 0.000 0.260 20 L C 0.141 176.962 176.870 -0.081 0.000 1.098 20 L CA -0.805 53.967 54.840 -0.114 0.000 0.800 20 L CB 1.555 43.486 42.059 -0.213 0.000 1.210 20 L HN 0.648 nan 8.230 nan 0.000 0.465 21 S N -0.821 114.899 115.700 0.032 0.000 2.543 21 S HA 0.418 4.888 4.470 0.000 0.000 0.271 21 S C -1.233 173.445 174.600 0.129 0.000 1.148 21 S CA -0.791 57.380 58.200 -0.049 0.000 0.914 21 S CB 1.436 64.432 63.200 -0.340 0.000 1.096 21 S HN 0.572 nan 8.310 nan 0.000 0.471 22 c N 3.491 122.185 118.600 0.158 0.000 2.301 22 c HA 0.717 5.287 4.570 0.000 0.000 0.323 22 c C 0.158 174.245 174.090 -0.006 0.000 1.265 22 c CA -0.612 55.751 56.329 0.057 0.000 1.503 22 c CB -0.044 42.434 42.510 -0.053 0.000 2.195 22 c HN 1.024 nan 8.230 nan 0.000 0.477 23 R N 3.000 123.470 120.500 -0.050 0.000 2.346 23 R HA 0.705 5.045 4.340 0.000 0.000 0.311 23 R C -0.128 176.140 176.300 -0.053 0.000 0.983 23 R CA -0.158 55.890 56.100 -0.086 0.000 0.880 23 R CB 0.960 31.192 30.300 -0.113 0.000 1.100 23 R HN 0.665 nan 8.270 nan 0.000 0.453 24 T N -0.652 113.865 114.554 -0.062 0.000 2.936 24 T HA 0.624 4.974 4.350 0.000 0.000 0.282 24 T C -0.190 174.427 174.700 -0.139 0.000 1.003 24 T CA -0.654 61.414 62.100 -0.054 0.000 1.005 24 T CB 1.532 70.339 68.868 -0.103 0.000 1.097 24 T HN 0.835 nan 8.240 nan 0.000 0.532 25 S N -1.146 114.490 115.700 -0.107 0.000 2.240 25 S HA 0.564 5.034 4.470 0.000 0.000 0.281 25 S C 0.171 174.764 174.600 -0.013 0.000 0.842 25 S CA -0.419 57.721 58.200 -0.101 0.000 0.942 25 S CB 0.337 63.486 63.200 -0.084 0.000 1.241 25 S HN 2.196 nan 8.310 nan 0.000 0.407 26 G N 1.130 109.940 108.800 0.017 0.000 3.290 26 G HA2 0.314 4.274 3.960 0.000 0.000 0.220 26 G HA3 0.314 4.274 3.960 0.000 0.000 0.220 26 G C -0.525 174.526 174.900 0.252 0.000 0.940 26 G CA 0.501 45.663 45.100 0.103 0.000 0.884 26 G HN 2.097 nan 8.290 nan 0.000 0.649 27 Y N -1.279 118.978 120.300 -0.071 0.000 2.774 27 Y HA 0.649 5.199 4.550 0.000 0.000 0.346 27 Y C -0.134 175.790 175.900 0.039 0.000 1.222 27 Y CA -1.535 56.543 58.100 -0.036 0.000 1.088 27 Y CB 0.210 38.559 38.460 -0.185 0.000 1.354 27 Y HN 0.734 nan 8.280 nan 0.000 0.455 28 S N 1.391 117.181 115.700 0.150 0.000 2.457 28 S HA 0.064 4.534 4.470 0.000 0.000 0.294 28 S C 0.563 175.154 174.600 -0.015 0.000 1.201 28 S CA -0.333 57.912 58.200 0.075 0.000 1.112 28 S CB -0.372 62.916 63.200 0.146 0.000 1.018 28 S HN 0.745 nan 8.310 nan 0.000 0.511 29 F N 4.439 124.207 119.950 -0.305 0.000 2.202 29 F HA -0.140 4.387 4.527 0.000 0.000 0.301 29 F C 2.375 178.034 175.800 -0.236 0.000 1.082 29 F CA 2.064 59.865 58.000 -0.332 0.000 1.313 29 F CB -0.756 38.080 39.000 -0.273 0.000 1.024 29 F HN 0.770 nan 8.300 nan 0.000 0.495 30 T N -3.839 110.625 114.554 -0.150 0.000 2.937 30 T HA -0.093 4.257 4.350 0.000 0.000 0.260 30 T C 1.806 176.213 174.700 -0.488 0.000 1.051 30 T CA 1.173 63.086 62.100 -0.312 0.000 1.141 30 T CB -1.057 67.754 68.868 -0.095 0.000 0.879 30 T HN 0.348 nan 8.240 nan 0.000 0.459 31 T N -1.056 113.376 114.554 -0.203 0.000 3.188 31 T HA 0.302 4.652 4.350 0.000 0.000 0.250 31 T C -0.324 174.270 174.700 -0.177 0.000 1.077 31 T CA -0.656 61.379 62.100 -0.108 0.000 0.967 31 T CB -0.724 68.148 68.868 0.007 0.000 1.006 31 T HN 0.414 nan 8.240 nan 0.000 0.552 32 Y N -0.829 119.285 120.300 -0.309 0.000 2.570 32 Y HA 0.599 5.149 4.550 0.000 0.000 0.345 32 Y C -0.507 175.248 175.900 -0.241 0.000 1.014 32 Y CA -1.903 56.161 58.100 -0.060 0.000 1.063 32 Y CB 1.356 39.935 38.460 0.198 0.000 1.272 32 Y HN 0.170 nan 8.280 nan 0.000 0.477 33 W N 2.676 124.095 121.300 0.199 0.000 2.332 33 W HA 0.584 5.244 4.660 -0.000 0.000 0.351 33 W C -0.501 176.035 176.519 0.030 0.000 1.195 33 W CA -0.624 56.793 57.345 0.119 0.000 1.334 33 W CB 1.210 30.789 29.460 0.198 0.000 1.206 33 W HN 0.277 nan 8.180 nan 0.000 0.637 34 M N 2.352 122.123 119.600 0.285 0.000 2.165 34 M HA 0.348 4.828 4.480 0.000 0.000 0.283 34 M C -1.624 174.689 176.300 0.023 0.000 0.978 34 M CA -0.343 54.989 55.300 0.053 0.000 0.948 34 M CB 1.257 33.861 32.600 0.008 0.000 1.599 34 M HN 0.452 nan 8.290 nan 0.000 0.450 35 Q N 3.128 122.782 119.800 -0.243 0.000 2.348 35 Q HA 0.743 5.083 4.340 0.000 0.000 0.271 35 Q C -1.822 173.782 176.000 -0.660 0.000 1.067 35 Q CA -0.194 55.359 55.803 -0.418 0.000 0.839 35 Q CB 1.636 29.904 28.738 -0.784 0.000 1.354 35 Q HN 0.734 nan 8.270 nan 0.000 0.447 36 W N 0.710 121.658 121.300 -0.586 0.000 2.587 36 W HA 0.700 5.360 4.660 0.000 0.000 0.324 36 W C -0.946 175.250 176.519 -0.538 0.000 1.040 36 W CA -0.524 56.563 57.345 -0.431 0.000 1.222 36 W CB 1.380 30.671 29.460 -0.281 0.000 1.381 36 W HN 0.345 nan 8.180 nan 0.000 0.483 37 V N 3.249 123.061 119.914 -0.171 0.000 3.046 37 V HA 0.733 4.853 4.120 0.000 0.000 0.316 37 V C -0.483 175.593 176.094 -0.031 0.000 1.104 37 V CA -1.506 60.728 62.300 -0.110 0.000 1.006 37 V CB 2.250 34.093 31.823 0.033 0.000 1.058 37 V HN 0.530 nan 8.190 nan 0.000 0.440 38 R N 1.603 122.047 120.500 -0.093 0.000 2.584 38 R HA 0.660 5.000 4.340 0.000 0.000 0.276 38 R C -1.376 174.819 176.300 -0.174 0.000 1.046 38 R CA -0.768 55.153 56.100 -0.299 0.000 0.906 38 R CB 1.939 31.823 30.300 -0.692 0.000 1.215 38 R HN 0.654 nan 8.270 nan 0.000 0.449 39 Q N 3.184 122.877 119.800 -0.179 0.000 2.357 39 Q HA 0.351 4.691 4.340 0.000 0.000 0.266 39 Q C -0.831 175.113 176.000 -0.093 0.000 1.021 39 Q CA -0.811 54.938 55.803 -0.089 0.000 0.784 39 Q CB 1.470 30.171 28.738 -0.061 0.000 1.243 39 Q HN 0.558 nan 8.270 nan 0.000 0.465 40 R N 3.474 123.942 120.500 -0.053 0.000 2.637 40 R HA 0.156 4.496 4.340 0.000 0.000 0.269 40 R C -1.634 174.661 176.300 -0.008 0.000 1.089 40 R CA -1.370 54.715 56.100 -0.026 0.000 1.177 40 R CB 0.020 30.325 30.300 0.009 0.000 1.091 40 R HN 0.514 nan 8.270 nan 0.000 0.540 41 P HA -0.297 nan 4.420 nan 0.000 0.224 41 P C 0.404 177.708 177.300 0.007 0.000 0.837 41 P CA 2.057 65.165 63.100 0.014 0.000 1.060 41 P CB 0.019 31.734 31.700 0.026 0.000 0.717 42 G N -2.222 106.584 108.800 0.010 0.000 4.951 42 G HA2 0.250 4.210 3.960 0.000 0.000 0.282 42 G HA3 0.250 4.210 3.960 0.000 0.000 0.282 42 G C 0.064 174.968 174.900 0.007 0.000 1.301 42 G CA -0.149 44.955 45.100 0.006 0.000 0.975 42 G HN 0.286 nan 8.290 nan 0.000 0.589 43 Q N 0.238 120.042 119.800 0.006 0.000 2.149 43 Q HA 0.394 4.734 4.340 0.000 0.000 0.221 43 Q C 0.887 176.896 176.000 0.015 0.000 0.807 43 Q CA -0.068 55.743 55.803 0.013 0.000 1.000 43 Q CB 2.065 30.816 28.738 0.022 0.000 1.157 43 Q HN 0.691 nan 8.270 nan 0.000 0.487 44 G N 1.564 110.368 108.800 0.006 0.000 2.728 44 G HA2 -0.236 3.724 3.960 0.000 0.000 0.686 44 G HA3 -0.236 3.724 3.960 0.000 0.000 0.686 44 G C -0.432 174.487 174.900 0.032 0.000 1.337 44 G CA -0.929 44.178 45.100 0.013 0.000 0.861 44 G HN 0.195 nan 8.290 nan 0.000 0.597 45 L N 0.827 122.075 121.223 0.043 0.000 2.559 45 L HA 0.185 4.525 4.340 0.000 0.000 0.282 45 L C 0.995 177.942 176.870 0.130 0.000 1.232 45 L CA 0.802 55.691 54.840 0.082 0.000 0.885 45 L CB 0.165 42.295 42.059 0.119 0.000 1.131 45 L HN 0.607 nan 8.230 nan 0.000 0.498 46 E N 3.197 123.483 120.200 0.143 0.000 2.185 46 E HA 0.131 4.481 4.350 0.000 0.000 0.261 46 E C -1.102 175.658 176.600 0.267 0.000 0.879 46 E CA -0.588 55.948 56.400 0.226 0.000 0.756 46 E CB 1.637 31.483 29.700 0.244 0.000 1.152 46 E HN 0.467 nan 8.360 nan 0.000 0.416 47 W N 6.155 127.547 121.300 0.153 0.000 2.303 47 W HA 0.119 4.779 4.660 0.000 0.000 0.318 47 W C -0.293 176.328 176.519 0.171 0.000 1.362 47 W CA 0.072 57.490 57.345 0.121 0.000 1.234 47 W CB 0.394 29.908 29.460 0.089 0.000 1.248 47 W HN 0.696 nan 8.180 nan 0.000 0.546 48 I N 4.154 124.590 120.570 -0.224 0.000 3.313 48 I HA 0.240 4.410 4.170 0.000 0.000 0.233 48 I C 0.824 176.944 176.117 0.005 0.000 1.050 48 I CA 0.529 61.627 61.300 -0.338 0.000 1.499 48 I CB -0.405 37.159 38.000 -0.725 0.000 1.373 48 I HN 0.379 nan 8.210 nan 0.000 0.458 49 A N -0.195 122.505 122.820 -0.200 0.000 2.568 49 A HA 0.899 5.219 4.320 0.000 0.000 0.291 49 A C -1.638 175.900 177.584 -0.077 0.000 1.159 49 A CA -0.037 51.940 52.037 -0.100 0.000 0.679 49 A CB 1.201 19.915 19.000 -0.477 0.000 1.285 49 A HN 0.326 nan 8.150 nan 0.000 0.428 50 A N -0.622 122.220 122.820 0.036 0.000 2.593 50 A HA 0.875 5.195 4.320 0.000 0.000 0.290 50 A C -1.372 176.417 177.584 0.342 0.000 1.126 50 A CA -0.173 51.986 52.037 0.204 0.000 0.695 50 A CB 1.146 20.305 19.000 0.265 0.000 1.290 50 A HN 1.989 nan 8.150 nan 0.000 0.414 51 I N -0.531 120.340 120.570 0.501 0.000 2.722 51 I HA 0.439 4.609 4.170 0.000 0.000 0.292 51 I C -2.102 174.066 176.117 0.086 0.000 1.267 51 I CA -0.550 60.950 61.300 0.333 0.000 1.036 51 I CB 1.954 40.038 38.000 0.140 0.000 1.281 51 I HN 0.766 nan 8.210 nan 0.000 0.423 52 Y N 9.585 129.598 120.300 -0.479 0.000 2.676 52 Y HA 0.435 4.985 4.550 0.000 0.000 0.338 52 Y C -2.073 173.558 175.900 -0.448 0.000 1.057 52 Y CA -2.012 55.568 58.100 -0.867 0.000 1.314 52 Y CB 0.687 38.347 38.460 -1.333 0.000 1.164 52 Y HN 0.434 nan 8.280 nan 0.000 0.509 53 P HA -0.231 nan 4.420 nan 0.000 0.218 53 P C 0.943 178.050 177.300 -0.321 0.000 1.165 53 P CA 2.372 65.153 63.100 -0.533 0.000 0.922 53 P CB 0.135 31.125 31.700 -1.183 0.000 0.794 54 G N -1.727 106.803 108.800 -0.451 0.000 3.392 54 G HA2 0.035 3.995 3.960 0.000 0.000 0.247 54 G HA3 0.035 3.995 3.960 0.000 0.000 0.247 54 G C 0.091 175.005 174.900 0.023 0.000 1.161 54 G CA 0.287 45.289 45.100 -0.163 0.000 1.739 54 G HN 0.191 nan 8.290 nan 0.000 0.619 55 D N -0.860 119.562 120.400 0.037 0.000 2.107 55 D HA -0.017 4.623 4.640 0.000 0.000 0.636 55 D C 0.444 176.777 176.300 0.055 0.000 0.811 55 D CA -0.049 54.007 54.000 0.093 0.000 1.172 55 D CB 0.060 40.984 40.800 0.207 0.000 1.419 55 D HN 0.088 nan 8.370 nan 0.000 0.409 56 D N 1.264 121.684 120.400 0.032 0.000 2.911 56 D HA -0.198 4.442 4.640 0.000 0.000 0.227 56 D C -0.540 175.813 176.300 0.087 0.000 1.164 56 D CA 0.993 55.026 54.000 0.055 0.000 0.782 56 D CB -0.998 39.839 40.800 0.061 0.000 1.094 56 D HN 0.375 nan 8.370 nan 0.000 0.425 57 D N 0.693 121.141 120.400 0.079 0.000 2.393 57 D HA 0.424 5.064 4.640 0.000 0.000 0.232 57 D C -0.490 175.955 176.300 0.242 0.000 1.192 57 D CA -0.127 53.956 54.000 0.138 0.000 0.882 57 D CB 0.434 41.284 40.800 0.084 0.000 1.038 57 D HN 0.217 nan 8.370 nan 0.000 0.499 58 A N 4.750 127.744 122.820 0.290 0.000 2.258 58 A HA 0.593 4.913 4.320 0.000 0.000 0.316 58 A C 0.042 177.875 177.584 0.415 0.000 1.279 58 A CA -0.755 51.476 52.037 0.324 0.000 0.876 58 A CB 0.590 19.802 19.000 0.353 0.000 1.170 58 A HN 0.488 nan 8.150 nan 0.000 0.520 59 R N 1.385 122.064 120.500 0.298 0.000 2.346 59 R HA 0.627 4.967 4.340 0.000 0.000 0.311 59 R C -1.355 175.057 176.300 0.187 0.000 0.983 59 R CA -0.029 56.264 56.100 0.322 0.000 0.880 59 R CB 0.991 31.433 30.300 0.236 0.000 1.100 59 R HN 0.719 nan 8.270 nan 0.000 0.453 60 Y N -0.597 119.826 120.300 0.205 0.000 2.630 60 Y HA 0.499 5.049 4.550 0.000 0.000 0.337 60 Y C 0.631 176.671 175.900 0.235 0.000 1.051 60 Y CA -1.134 57.108 58.100 0.236 0.000 1.121 60 Y CB 1.657 40.237 38.460 0.199 0.000 1.299 60 Y HN 0.565 nan 8.280 nan 0.000 0.498 61 T N -2.686 112.149 114.554 0.468 0.000 2.945 61 T HA 0.278 4.628 4.350 0.000 0.000 0.286 61 T C 0.581 175.431 174.700 0.250 0.000 1.025 61 T CA -0.810 61.488 62.100 0.331 0.000 1.039 61 T CB 1.588 70.686 68.868 0.383 0.000 1.068 61 T HN 0.682 nan 8.240 nan 0.000 0.497 62 Q N 0.443 120.322 119.800 0.132 0.000 2.096 62 Q HA -0.248 4.092 4.340 0.000 0.000 0.208 62 Q C 2.134 178.136 176.000 0.003 0.000 0.993 62 Q CA 2.013 57.853 55.803 0.061 0.000 0.862 62 Q CB -0.272 28.480 28.738 0.023 0.000 0.915 62 Q HN 0.783 nan 8.270 nan 0.000 0.416 63 K N -0.226 120.124 120.400 -0.083 0.000 2.152 63 K HA -0.159 4.161 4.320 0.000 0.000 0.206 63 K C 0.947 177.221 176.600 -0.544 0.000 1.048 63 K CA 1.276 57.344 56.287 -0.365 0.000 0.933 63 K CB 0.100 32.265 32.500 -0.558 0.000 0.721 63 K HN 0.115 nan 8.250 nan 0.000 0.447 64 F N -0.540 119.502 119.950 0.152 0.000 2.728 64 F HA 0.236 4.763 4.527 0.000 0.000 0.314 64 F C 1.569 177.473 175.800 0.174 0.000 1.094 64 F CA -0.388 57.714 58.000 0.169 0.000 1.217 64 F CB 0.236 39.362 39.000 0.210 0.000 1.056 64 F HN -0.192 nan 8.300 nan 0.000 0.577 65 K N 1.426 121.982 120.400 0.259 0.000 2.071 65 K HA -0.184 4.136 4.320 0.000 0.000 0.217 65 K C 2.185 178.810 176.600 0.041 0.000 1.054 65 K CA 1.927 58.283 56.287 0.115 0.000 0.937 65 K CB -1.049 31.483 32.500 0.054 0.000 0.719 65 K HN 0.313 nan 8.250 nan 0.000 0.454 66 G N 0.850 109.685 108.800 0.059 0.000 2.705 66 G HA2 -0.306 3.655 3.960 0.000 0.000 0.214 66 G HA3 -0.306 3.655 3.960 0.000 0.000 0.214 66 G C 1.223 176.165 174.900 0.069 0.000 1.321 66 G CA 1.695 46.818 45.100 0.038 0.000 0.826 66 G HN 0.513 nan 8.290 nan 0.000 0.595 67 K N 1.028 121.499 120.400 0.118 0.000 1.965 67 K HA 0.187 4.507 4.320 0.000 0.000 0.220 67 K C 1.647 178.330 176.600 0.138 0.000 1.046 67 K CA 0.997 57.360 56.287 0.127 0.000 0.974 67 K CB -1.022 31.577 32.500 0.164 0.000 0.738 67 K HN 0.340 nan 8.250 nan 0.000 0.444 68 A N 1.724 124.676 122.820 0.220 0.000 2.561 68 A HA 0.166 4.486 4.320 0.000 0.000 0.234 68 A C 0.210 177.965 177.584 0.285 0.000 1.055 68 A CA 0.776 52.912 52.037 0.164 0.000 0.756 68 A CB -0.368 18.699 19.000 0.112 0.000 0.986 68 A HN 0.635 nan 8.150 nan 0.000 0.505 69 T N 0.276 114.953 114.554 0.206 0.000 3.172 69 T HA 0.531 4.881 4.350 0.000 0.000 0.320 69 T C -1.060 173.733 174.700 0.155 0.000 1.085 69 T CA -0.723 61.582 62.100 0.342 0.000 1.052 69 T CB 0.551 69.506 68.868 0.146 0.000 1.107 69 T HN 0.398 nan 8.240 nan 0.000 0.458 70 L N 3.834 125.175 121.223 0.196 0.000 2.295 70 L HA 0.756 5.096 4.340 0.000 0.000 0.285 70 L C 0.971 177.920 176.870 0.131 0.000 1.035 70 L CA -0.152 54.720 54.840 0.054 0.000 0.806 70 L CB 1.581 43.620 42.059 -0.034 0.000 1.214 70 L HN 1.073 nan 8.230 nan 0.000 0.426 71 T N -0.105 114.529 114.554 0.134 0.000 2.942 71 T HA 0.964 5.314 4.350 0.000 0.000 0.289 71 T C -0.544 174.293 174.700 0.228 0.000 1.044 71 T CA -0.825 61.368 62.100 0.156 0.000 1.023 71 T CB 2.157 71.092 68.868 0.112 0.000 1.123 71 T HN 0.744 nan 8.240 nan 0.000 0.512 72 A N 1.157 124.106 122.820 0.215 0.000 2.408 72 A HA 0.616 4.936 4.320 0.000 0.000 0.295 72 A C -1.084 176.660 177.584 0.266 0.000 1.040 72 A CA -0.767 51.441 52.037 0.286 0.000 0.707 72 A CB 1.514 20.641 19.000 0.213 0.000 1.235 72 A HN 0.873 nan 8.150 nan 0.000 0.418 73 D N 1.993 122.571 120.400 0.296 0.000 2.518 73 D HA 0.263 4.903 4.640 0.000 0.000 0.230 73 D C 1.156 177.489 176.300 0.055 0.000 1.138 73 D CA -0.338 53.760 54.000 0.162 0.000 0.964 73 D CB 0.238 41.154 40.800 0.193 0.000 1.011 73 D HN 0.490 nan 8.370 nan 0.000 0.517 74 R N 0.680 121.260 120.500 0.134 0.000 2.226 74 R HA -0.132 4.208 4.340 0.000 0.000 0.246 74 R C 1.547 177.795 176.300 -0.088 0.000 1.161 74 R CA 1.417 57.578 56.100 0.101 0.000 0.997 74 R CB -0.150 30.236 30.300 0.145 0.000 0.870 74 R HN 0.392 nan 8.270 nan 0.000 0.465 75 S N -1.432 114.220 115.700 -0.080 0.000 2.671 75 S HA 0.132 4.602 4.470 0.000 0.000 0.220 75 S C 0.966 175.476 174.600 -0.149 0.000 0.951 75 S CA 0.045 58.188 58.200 -0.095 0.000 0.932 75 S CB 0.697 63.868 63.200 -0.049 0.000 0.777 75 S HN 0.038 nan 8.310 nan 0.000 0.508 76 S N -0.076 115.470 115.700 -0.257 0.000 2.733 76 S HA 0.318 4.788 4.470 0.000 0.000 0.270 76 S C 0.218 174.521 174.600 -0.495 0.000 1.062 76 S CA -0.027 58.009 58.200 -0.273 0.000 1.256 76 S CB 0.414 63.522 63.200 -0.153 0.000 1.187 76 S HN 0.411 nan 8.310 nan 0.000 0.666 77 S N 1.176 116.289 115.700 -0.977 0.000 3.749 77 S HA -0.136 4.334 4.470 0.000 0.000 0.348 77 S C -0.284 173.666 174.600 -1.084 0.000 1.045 77 S CA 0.520 57.640 58.200 -1.801 0.000 1.051 77 S CB -1.408 61.298 63.200 -0.823 0.000 0.898 77 S HN 0.587 nan 8.310 nan 0.000 0.472 78 I N 0.424 120.547 120.570 -0.745 0.000 2.608 78 I HA 0.584 4.754 4.170 0.000 0.000 0.295 78 I C -0.134 176.002 176.117 0.032 0.000 1.049 78 I CA -0.923 60.227 61.300 -0.251 0.000 1.063 78 I CB 2.170 40.013 38.000 -0.263 0.000 1.248 78 I HN -0.032 nan 8.210 nan 0.000 0.424 79 V N 5.967 125.892 119.914 0.018 0.000 2.483 79 V HA 0.365 4.485 4.120 0.000 0.000 0.297 79 V C -1.165 174.891 176.094 -0.064 0.000 1.027 79 V CA -0.617 61.777 62.300 0.157 0.000 0.855 79 V CB 1.724 33.735 31.823 0.313 0.000 0.995 79 V HN 0.394 nan 8.190 nan 0.000 0.424 80 Y N 4.867 125.215 120.300 0.080 0.000 2.326 80 Y HA 0.503 5.053 4.550 0.000 0.000 0.337 80 Y C 0.111 175.877 175.900 -0.223 0.000 1.023 80 Y CA -0.893 57.177 58.100 -0.048 0.000 1.143 80 Y CB 1.287 39.719 38.460 -0.046 0.000 1.183 80 Y HN 0.374 nan 8.280 nan 0.000 0.485 81 L N 5.573 126.542 121.223 -0.422 0.000 2.276 81 L HA 0.430 4.770 4.340 0.000 0.000 0.286 81 L C -0.886 175.711 176.870 -0.454 0.000 1.024 81 L CA -0.439 53.954 54.840 -0.744 0.000 0.826 81 L CB 1.185 42.124 42.059 -1.867 0.000 1.211 81 L HN 0.816 nan 8.230 nan 0.000 0.422 82 Q N 5.501 125.148 119.800 -0.256 0.000 2.347 82 Q HA 0.501 4.841 4.340 0.000 0.000 0.262 82 Q C -1.558 174.352 176.000 -0.151 0.000 0.980 82 Q CA -0.608 55.094 55.803 -0.169 0.000 0.867 82 Q CB 1.519 30.210 28.738 -0.079 0.000 1.242 82 Q HN 0.749 nan 8.270 nan 0.000 0.453 83 L N 3.594 124.709 121.223 -0.180 0.000 2.334 83 L HA 0.493 4.833 4.340 0.000 0.000 0.277 83 L C -0.468 176.369 176.870 -0.055 0.000 1.075 83 L CA -0.773 53.996 54.840 -0.117 0.000 0.804 83 L CB 1.301 43.245 42.059 -0.192 0.000 1.174 83 L HN 0.693 nan 8.230 nan 0.000 0.438 84 N N -0.590 118.109 118.700 -0.002 0.000 2.402 84 N HA 0.349 5.089 4.740 0.000 0.000 0.294 84 N C -0.447 175.077 175.510 0.023 0.000 1.203 84 N CA -0.693 52.360 53.050 0.005 0.000 0.838 84 N CB 1.634 40.128 38.487 0.012 0.000 1.306 84 N HN 0.503 nan 8.380 nan 0.000 0.510 85 S N -0.045 115.664 115.700 0.016 0.000 3.410 85 S HA -0.143 4.327 4.470 0.000 0.000 0.369 85 S C -0.012 174.609 174.600 0.035 0.000 0.961 85 S CA 0.096 58.310 58.200 0.023 0.000 1.248 85 S CB -1.374 61.842 63.200 0.025 0.000 0.914 85 S HN 0.345 nan 8.310 nan 0.000 0.497 86 L N 1.626 122.867 121.223 0.030 0.000 2.506 86 L HA 0.282 4.622 4.340 0.000 0.000 0.281 86 L C 1.336 178.235 176.870 0.050 0.000 1.228 86 L CA 1.159 56.026 54.840 0.045 0.000 0.850 86 L CB -0.520 41.556 42.059 0.029 0.000 1.110 86 L HN 0.715 nan 8.230 nan 0.000 0.496 87 T N -2.776 111.818 114.554 0.066 0.000 2.864 87 T HA 0.331 4.681 4.350 0.000 0.000 0.299 87 T C 1.047 175.790 174.700 0.070 0.000 1.166 87 T CA -0.095 62.041 62.100 0.060 0.000 1.007 87 T CB 1.470 70.372 68.868 0.056 0.000 1.219 87 T HN 0.564 nan 8.240 nan 0.000 0.506 88 S N 0.803 116.540 115.700 0.062 0.000 2.381 88 S HA -0.281 4.189 4.470 0.000 0.000 0.230 88 S C 1.543 176.189 174.600 0.078 0.000 1.052 88 S CA 1.942 60.182 58.200 0.066 0.000 1.068 88 S CB -1.072 62.162 63.200 0.058 0.000 0.918 88 S HN 0.810 nan 8.310 nan 0.000 0.448 89 E N 1.638 121.883 120.200 0.075 0.000 2.333 89 E HA -0.101 4.249 4.350 0.000 0.000 0.200 89 E C 1.101 177.772 176.600 0.117 0.000 1.010 89 E CA 1.255 57.705 56.400 0.083 0.000 0.841 89 E CB -0.349 29.394 29.700 0.072 0.000 0.757 89 E HN 0.628 nan 8.360 nan 0.000 0.508 90 D N -0.432 120.053 120.400 0.143 0.000 2.328 90 D HA 0.051 4.691 4.640 0.000 0.000 0.221 90 D C -0.351 176.099 176.300 0.250 0.000 1.072 90 D CA 0.185 54.319 54.000 0.223 0.000 0.850 90 D CB 0.239 41.176 40.800 0.228 0.000 0.922 90 D HN -0.063 nan 8.370 nan 0.000 0.516 91 S N 0.812 116.610 115.700 0.162 0.000 2.455 91 S HA 0.537 5.007 4.470 0.000 0.000 0.278 91 S C 0.276 174.943 174.600 0.112 0.000 1.216 91 S CA -0.382 57.907 58.200 0.148 0.000 1.055 91 S CB 1.218 64.476 63.200 0.096 0.000 0.939 91 S HN 0.339 nan 8.310 nan 0.000 0.494 92 A N 3.099 125.996 122.820 0.128 0.000 2.483 92 A HA 0.612 4.932 4.320 0.000 0.000 0.294 92 A C -1.410 176.166 177.584 -0.013 0.000 1.077 92 A CA -0.696 51.325 52.037 -0.027 0.000 0.633 92 A CB 0.570 19.444 19.000 -0.210 0.000 1.318 92 A HN 0.491 nan 8.150 nan 0.000 0.455 93 V N 1.170 121.030 119.914 -0.089 0.000 2.383 93 V HA 0.400 4.520 4.120 0.000 0.000 0.275 93 V C -1.255 174.782 176.094 -0.094 0.000 1.036 93 V CA 0.014 62.316 62.300 0.002 0.000 0.889 93 V CB 0.471 32.295 31.823 0.002 0.000 0.985 93 V HN 0.619 nan 8.190 nan 0.000 0.459 94 Y N 3.185 123.550 120.300 0.109 0.000 2.404 94 Y HA 0.463 5.013 4.550 0.000 0.000 0.344 94 Y C 0.957 176.963 175.900 0.176 0.000 0.970 94 Y CA -0.028 58.179 58.100 0.178 0.000 1.180 94 Y CB 1.325 39.928 38.460 0.239 0.000 1.138 94 Y HN 0.649 nan 8.280 nan 0.000 0.510 95 S N 2.052 117.858 115.700 0.176 0.000 2.745 95 S HA 0.726 5.196 4.470 0.000 0.000 0.292 95 S C -0.589 173.848 174.600 -0.272 0.000 1.127 95 S CA -0.746 57.492 58.200 0.064 0.000 1.007 95 S CB 1.532 64.868 63.200 0.228 0.000 1.165 95 S HN 0.788 nan 8.310 nan 0.000 0.544 96 c N 0.863 119.216 118.600 -0.413 0.000 3.090 96 c HA 0.853 5.423 4.570 0.000 0.000 0.347 96 c C -0.495 173.201 174.090 -0.655 0.000 1.147 96 c CA -0.468 55.324 56.329 -0.896 0.000 1.305 96 c CB 0.539 42.179 42.510 -1.450 0.000 1.692 96 c HN 1.016 nan 8.230 nan 0.000 0.506 97 S N 3.152 118.346 115.700 -0.843 0.000 2.732 97 S HA 0.908 5.378 4.470 0.000 0.000 0.293 97 S C -0.755 173.543 174.600 -0.503 0.000 1.159 97 S CA -0.962 56.721 58.200 -0.861 0.000 0.847 97 S CB 1.467 63.615 63.200 -1.753 0.000 1.169 97 S HN 1.322 nan 8.310 nan 0.000 0.501 98 R N -0.765 119.527 120.500 -0.347 0.000 2.943 98 R HA 0.930 5.270 4.340 0.000 0.000 0.246 98 R C -0.252 176.054 176.300 0.011 0.000 1.201 98 R CA -0.975 55.062 56.100 -0.105 0.000 1.056 98 R CB 1.029 31.227 30.300 -0.170 0.000 1.243 98 R HN 1.173 nan 8.270 nan 0.000 0.498 99 G N -2.248 106.729 108.800 0.295 0.000 2.473 99 G HA2 0.424 4.384 3.960 0.000 0.000 0.298 99 G HA3 0.424 4.384 3.960 0.000 0.000 0.298 99 G C -0.534 174.677 174.900 0.518 0.000 1.575 99 G CA -0.119 45.192 45.100 0.351 0.000 0.846 99 G HN 0.703 nan 8.290 nan 0.000 0.585 100 R N -0.547 120.164 120.500 0.351 0.000 2.142 100 R HA 0.777 5.117 4.340 0.000 0.000 0.204 100 R C 1.448 177.911 176.300 0.271 0.000 1.059 100 R CA 2.200 58.383 56.100 0.139 0.000 1.055 100 R CB -0.234 29.981 30.300 -0.142 0.000 0.976 100 R HN 2.169 nan 8.270 nan 0.000 0.483 101 S N -2.331 113.528 115.700 0.265 0.000 2.656 101 S HA 0.447 4.917 4.470 0.000 0.000 0.273 101 S C 0.568 175.260 174.600 0.154 0.000 1.168 101 S CA -0.453 57.891 58.200 0.239 0.000 0.817 101 S CB 0.998 64.396 63.200 0.329 0.000 1.146 101 S HN 0.113 nan 8.310 nan 0.000 0.475 102 L N 0.008 121.254 121.223 0.039 0.000 2.362 102 L HA -0.005 4.335 4.340 0.000 0.000 0.219 102 L C 1.461 178.195 176.870 -0.227 0.000 1.134 102 L CA 1.140 55.890 54.840 -0.151 0.000 0.807 102 L CB -0.585 41.306 42.059 -0.280 0.000 0.927 102 L HN 0.721 nan 8.230 nan 0.000 0.447 103 Y N -1.918 118.397 120.300 0.025 0.000 2.448 103 Y HA -0.010 4.540 4.550 0.000 0.000 0.289 103 Y C 0.034 175.751 175.900 -0.306 0.000 1.114 103 Y CA 0.239 58.280 58.100 -0.098 0.000 1.235 103 Y CB 0.263 38.730 38.460 0.011 0.000 1.045 103 Y HN -0.015 nan 8.280 nan 0.000 0.554 104 Y N -0.590 119.800 120.300 0.150 0.000 2.349 104 Y HA 0.532 5.082 4.550 0.000 0.000 0.324 104 Y C -0.023 175.935 175.900 0.096 0.000 1.005 104 Y CA -1.150 57.015 58.100 0.109 0.000 1.240 104 Y CB 1.952 40.483 38.460 0.118 0.000 1.117 104 Y HN -0.315 nan 8.280 nan 0.000 0.463 105 T N 2.929 117.579 114.554 0.160 0.000 2.827 105 T HA 0.439 4.789 4.350 0.000 0.000 0.328 105 T C -0.485 174.251 174.700 0.059 0.000 1.598 105 T CA -0.599 61.572 62.100 0.119 0.000 1.043 105 T CB 0.633 69.560 68.868 0.097 0.000 1.447 105 T HN 0.681 nan 8.240 nan 0.000 0.491 106 M N 2.382 121.967 119.600 -0.025 0.000 2.537 106 M HA -0.177 4.303 4.480 0.000 0.000 0.205 106 M C 0.450 176.803 176.300 0.088 0.000 0.450 106 M CA 1.175 56.406 55.300 -0.115 0.000 0.553 106 M CB -1.295 31.347 32.600 0.070 0.000 2.046 106 M HN 0.828 nan 8.290 nan 0.000 0.797 107 D N -0.178 120.202 120.400 -0.033 0.000 2.162 107 D HA -0.038 4.602 4.640 0.000 0.000 0.205 107 D C 0.248 176.431 176.300 -0.196 0.000 0.964 107 D CA 1.453 55.374 54.000 -0.131 0.000 0.847 107 D CB 0.032 40.670 40.800 -0.270 0.000 0.988 107 D HN 0.510 nan 8.370 nan 0.000 0.480 108 Y N -0.758 119.554 120.300 0.021 0.000 2.377 108 Y HA 0.436 4.986 4.550 0.000 0.000 0.339 108 Y C -0.354 175.558 175.900 0.019 0.000 1.011 108 Y CA -1.121 57.006 58.100 0.044 0.000 1.093 108 Y CB 1.242 39.628 38.460 -0.125 0.000 1.201 108 Y HN -0.124 nan 8.280 nan 0.000 0.455 109 W N 0.245 121.583 121.300 0.063 0.000 3.021 109 W HA 0.746 5.406 4.660 0.000 0.000 0.337 109 W C 0.113 176.600 176.519 -0.054 0.000 1.171 109 W CA -1.468 55.853 57.345 -0.039 0.000 1.060 109 W CB 0.885 30.306 29.460 -0.065 0.000 1.472 109 W HN 0.654 nan 8.180 nan 0.000 0.594 110 G N 0.504 109.399 108.800 0.158 0.000 2.434 110 G HA2 0.333 4.293 3.960 0.000 0.000 0.330 110 G HA3 0.333 4.293 3.960 0.000 0.000 0.330 110 G C 0.462 175.407 174.900 0.075 0.000 1.155 110 G CA -0.486 44.642 45.100 0.046 0.000 0.917 110 G HN 0.468 nan 8.290 nan 0.000 0.493 111 Q N 0.446 120.269 119.800 0.038 0.000 2.443 111 Q HA 0.105 4.445 4.340 0.000 0.000 0.213 111 Q C 0.898 176.916 176.000 0.030 0.000 0.982 111 Q CA 1.055 56.874 55.803 0.027 0.000 0.894 111 Q CB -0.653 28.093 28.738 0.013 0.000 0.947 111 Q HN 1.854 nan 8.270 nan 0.000 0.480 112 G N 0.493 109.319 108.800 0.044 0.000 2.722 112 G HA2 -0.169 3.791 3.960 0.000 0.000 0.686 112 G HA3 -0.169 3.791 3.960 0.000 0.000 0.686 112 G C -0.723 174.227 174.900 0.083 0.000 1.282 112 G CA -0.045 45.096 45.100 0.067 0.000 0.817 112 G HN 0.583 nan 8.290 nan 0.000 0.605 113 T N -0.287 114.354 114.554 0.145 0.000 2.848 113 T HA 0.696 5.046 4.350 0.000 0.000 0.285 113 T C 0.312 175.118 174.700 0.177 0.000 0.995 113 T CA 0.579 62.765 62.100 0.143 0.000 0.970 113 T CB 1.680 70.640 68.868 0.153 0.000 0.976 113 T HN 1.630 nan 8.240 nan 0.000 0.441 114 S N 2.805 118.572 115.700 0.112 0.000 2.565 114 S HA 0.631 5.101 4.470 0.000 0.000 0.274 114 S C -0.581 174.090 174.600 0.117 0.000 1.309 114 S CA -0.493 57.774 58.200 0.113 0.000 1.043 114 S CB 0.208 63.438 63.200 0.049 0.000 0.939 114 S HN 0.687 nan 8.310 nan 0.000 0.504 115 V N 4.860 124.874 119.914 0.166 0.000 2.524 115 V HA 0.419 4.539 4.120 0.000 0.000 0.297 115 V C -0.212 175.950 176.094 0.113 0.000 1.035 115 V CA -0.766 61.609 62.300 0.125 0.000 0.867 115 V CB 1.672 33.581 31.823 0.144 0.000 1.004 115 V HN 0.899 nan 8.190 nan 0.000 0.426 116 T N 4.055 118.642 114.554 0.054 0.000 2.855 116 T HA 0.791 5.141 4.350 0.000 0.000 0.281 116 T C -0.231 174.495 174.700 0.043 0.000 1.007 116 T CA -0.403 61.726 62.100 0.047 0.000 1.009 116 T CB 2.219 71.095 68.868 0.013 0.000 0.983 116 T HN 0.360 nan 8.240 nan 0.000 0.455 122 T N 3.907 118.686 114.554 0.374 0.000 2.881 122 T HA 0.712 5.062 4.350 0.000 0.000 0.291 122 T C -2.930 171.937 174.700 0.278 0.000 0.990 122 T CA -1.973 60.280 62.100 0.255 0.000 0.976 122 T CB 1.616 70.589 68.868 0.175 0.000 0.970 122 T HN 0.298 nan 8.240 nan 0.000 0.438 123 P HA 0.366 nan 4.420 nan 0.000 0.274 123 P C -2.689 174.643 177.300 0.054 0.000 1.237 123 P CA -1.445 61.759 63.100 0.174 0.000 0.793 123 P CB 0.040 31.834 31.700 0.158 0.000 0.977 124 P HA 0.164 nan 4.420 nan 0.000 0.278 124 P C -0.675 176.588 177.300 -0.062 0.000 1.258 124 P CA -0.301 62.796 63.100 -0.004 0.000 0.811 124 P CB 0.660 32.311 31.700 -0.081 0.000 1.063 125 S N 0.065 115.708 115.700 -0.096 0.000 2.456 125 S HA 0.384 4.854 4.470 0.000 0.000 0.316 125 S C -0.140 174.192 174.600 -0.446 0.000 1.089 125 S CA -0.613 57.412 58.200 -0.292 0.000 1.101 125 S CB 0.784 63.806 63.200 -0.297 0.000 0.995 125 S HN 0.187 nan 8.310 nan 0.000 0.468 126 V N 4.476 124.111 119.914 -0.465 0.000 2.398 126 V HA 0.436 4.556 4.120 0.000 0.000 0.286 126 V C -1.295 174.543 176.094 -0.428 0.000 1.026 126 V CA -0.608 61.481 62.300 -0.351 0.000 0.868 126 V CB 0.402 32.103 31.823 -0.203 0.000 0.982 126 V HN 0.784 nan 8.190 nan 0.000 0.443 127 Y N 6.055 126.361 120.300 0.010 0.000 2.341 127 Y HA 0.527 5.077 4.550 0.000 0.000 0.338 127 Y C -2.187 173.730 175.900 0.028 0.000 0.965 127 Y CA -3.067 55.046 58.100 0.021 0.000 1.108 127 Y CB 2.074 40.550 38.460 0.027 0.000 1.180 127 Y HN 0.432 nan 8.280 nan 0.000 0.458 128 P HA 0.247 nan 4.420 nan 0.000 0.279 128 P C -0.947 176.439 177.300 0.143 0.000 1.239 128 P CA -0.151 63.038 63.100 0.147 0.000 0.789 128 P CB 1.542 33.324 31.700 0.137 0.000 0.933 129 L N 2.380 123.678 121.223 0.125 0.000 2.324 129 L HA 0.507 4.847 4.340 0.000 0.000 0.274 129 L C 0.690 177.578 176.870 0.030 0.000 1.012 129 L CA -0.901 53.986 54.840 0.078 0.000 0.859 129 L CB 1.355 43.453 42.059 0.066 0.000 1.224 129 L HN 0.368 nan 8.230 nan 0.000 0.429 130 A N 5.628 128.477 122.820 0.048 0.000 2.371 130 A HA 0.674 4.994 4.320 0.000 0.000 0.257 130 A C -2.086 175.495 177.584 -0.005 0.000 1.089 130 A CA -0.989 51.069 52.037 0.036 0.000 0.794 130 A CB -0.100 19.009 19.000 0.182 0.000 1.029 130 A HN 0.484 nan 8.150 nan 0.000 0.488 131 P HA 0.369 nan 4.420 nan 0.000 0.275 131 P C 0.240 177.565 177.300 0.042 0.000 1.228 131 P CA 0.182 63.260 63.100 -0.036 0.000 0.786 131 P CB 1.432 33.075 31.700 -0.095 0.000 0.927 132 G N 0.122 108.935 108.800 0.022 0.000 3.039 132 G HA2 0.456 4.416 3.960 0.000 0.000 0.159 132 G HA3 0.456 4.416 3.960 0.000 0.000 0.159 132 G C 1.224 176.140 174.900 0.027 0.000 1.284 132 G CA 0.287 45.406 45.100 0.032 0.000 0.996 132 G HN 0.459 nan 8.290 nan 0.000 0.592 133 S N -1.084 114.628 115.700 0.019 0.000 2.489 133 S HA 0.408 4.878 4.470 0.000 0.000 0.228 133 S C 1.739 176.343 174.600 0.006 0.000 0.995 133 S CA 1.582 59.791 58.200 0.016 0.000 0.934 133 S CB -0.089 63.119 63.200 0.012 0.000 0.771 133 S HN 1.181 nan 8.310 nan 0.000 0.522 134 A N -0.376 122.444 122.820 -0.001 0.000 2.507 134 A HA 0.801 5.121 4.320 0.000 0.000 0.270 134 A C 1.356 178.928 177.584 -0.020 0.000 1.318 134 A CA 0.749 52.779 52.037 -0.011 0.000 0.924 134 A CB -0.242 18.750 19.000 -0.015 0.000 1.061 134 A HN 0.828 nan 8.150 nan 0.000 0.516 135 A N -2.095 120.714 122.820 -0.018 0.000 1.757 135 A HA 0.539 4.859 4.320 0.000 0.000 0.205 135 A C 1.198 178.764 177.584 -0.029 0.000 1.791 135 A CA 0.990 53.005 52.037 -0.036 0.000 1.282 135 A CB -0.195 18.773 19.000 -0.054 0.000 1.297 135 A HN 0.891 nan 8.150 nan 0.000 0.422 136 Q N 0.512 120.310 119.800 -0.002 0.000 2.307 136 Q HA 0.541 4.881 4.340 0.000 0.000 0.259 136 Q C -0.033 175.977 176.000 0.018 0.000 0.998 136 Q CA 0.354 56.170 55.803 0.023 0.000 0.923 136 Q CB -0.621 28.157 28.738 0.068 0.000 1.196 136 Q HN 1.301 nan 8.270 nan 0.000 0.416 137 T N 1.410 115.971 114.554 0.012 0.000 3.410 137 T HA 0.515 4.865 4.350 0.000 0.000 0.328 137 T C 0.647 175.355 174.700 0.013 0.000 1.567 137 T CA 0.029 62.135 62.100 0.009 0.000 1.626 137 T CB -0.236 68.632 68.868 0.000 0.000 0.939 137 T HN 0.981 nan 8.240 nan 0.000 0.656 138 N N 0.610 119.322 118.700 0.020 0.000 3.158 138 N HA -0.335 4.405 4.740 0.000 0.000 0.224 138 N C 1.649 177.173 175.510 0.023 0.000 0.158 138 N CA 3.759 56.821 53.050 0.020 0.000 3.883 138 N CB -1.336 37.159 38.487 0.013 0.000 1.031 138 N HN 0.757 nan 8.380 nan 0.000 0.236 139 S N -1.773 113.938 115.700 0.018 0.000 2.527 139 S HA 0.410 4.880 4.470 0.000 0.000 0.227 139 S C 0.512 175.123 174.600 0.018 0.000 1.059 139 S CA 0.087 58.298 58.200 0.018 0.000 0.919 139 S CB 0.473 63.680 63.200 0.012 0.000 0.805 139 S HN 0.318 nan 8.310 nan 0.000 0.500 140 M N 2.674 122.281 119.600 0.011 0.000 2.227 140 M HA 0.583 5.063 4.480 0.000 0.000 0.335 140 M C -0.984 175.314 176.300 -0.004 0.000 1.053 140 M CA -0.717 54.583 55.300 0.000 0.000 0.973 140 M CB 1.488 34.083 32.600 -0.008 0.000 1.623 140 M HN 0.121 nan 8.290 nan 0.000 0.434 141 V N 3.441 123.347 119.914 -0.012 0.000 2.628 141 V HA 0.795 4.915 4.120 0.000 0.000 0.306 141 V C -0.549 175.470 176.094 -0.125 0.000 1.045 141 V CA -0.190 62.090 62.300 -0.033 0.000 0.905 141 V CB 2.136 33.983 31.823 0.040 0.000 0.997 141 V HN 0.984 nan 8.190 nan 0.000 0.436 142 T N 7.079 121.536 114.554 -0.162 0.000 2.809 142 T HA 0.609 4.959 4.350 0.000 0.000 0.284 142 T C -0.887 173.629 174.700 -0.306 0.000 0.992 142 T CA -0.748 61.216 62.100 -0.227 0.000 0.957 142 T CB 0.897 69.681 68.868 -0.141 0.000 0.942 142 T HN 0.496 nan 8.240 nan 0.000 0.439 143 L N 3.385 124.342 121.223 -0.443 0.000 2.416 143 L HA 0.918 5.258 4.340 0.000 0.000 0.262 143 L C 1.073 177.799 176.870 -0.241 0.000 1.093 143 L CA -0.376 54.211 54.840 -0.422 0.000 0.801 143 L CB 0.627 42.359 42.059 -0.544 0.000 1.191 143 L HN 1.020 nan 8.230 nan 0.000 0.459 144 G N -0.833 107.979 108.800 0.021 0.000 2.708 144 G HA2 0.563 4.523 3.960 0.000 0.000 0.289 144 G HA3 0.563 4.523 3.960 0.000 0.000 0.289 144 G C -2.028 173.108 174.900 0.394 0.000 1.416 144 G CA -0.280 44.965 45.100 0.242 0.000 0.829 144 G HN 0.612 nan 8.290 nan 0.000 0.480 145 c N -0.012 118.801 118.600 0.355 0.000 2.551 145 c HA 0.595 5.165 4.570 0.000 0.000 0.332 145 c C -0.682 173.490 174.090 0.137 0.000 1.139 145 c CA -0.609 55.824 56.329 0.173 0.000 1.328 145 c CB 0.682 43.172 42.510 -0.033 0.000 1.903 145 c HN 0.747 nan 8.230 nan 0.000 0.459 146 L N 5.607 126.913 121.223 0.139 0.000 2.255 146 L HA 0.625 4.965 4.340 0.000 0.000 0.289 146 L C -0.478 176.474 176.870 0.136 0.000 1.046 146 L CA 0.262 55.199 54.840 0.162 0.000 0.816 146 L CB 1.074 43.267 42.059 0.224 0.000 1.197 146 L HN 0.498 nan 8.230 nan 0.000 0.427 147 V N 5.959 125.945 119.914 0.121 0.000 2.277 147 V HA 0.363 4.483 4.120 0.000 0.000 0.269 147 V C 0.220 176.449 176.094 0.224 0.000 1.036 147 V CA -0.630 61.728 62.300 0.097 0.000 0.821 147 V CB 0.585 32.429 31.823 0.035 0.000 1.052 147 V HN 0.686 nan 8.190 nan 0.000 0.462 148 K N 3.012 123.519 120.400 0.178 0.000 2.138 148 K HA 0.599 4.919 4.320 0.000 0.000 0.263 148 K C 0.902 177.594 176.600 0.153 0.000 0.965 148 K CA 0.116 56.516 56.287 0.188 0.000 0.868 148 K CB 1.414 34.058 32.500 0.241 0.000 1.083 148 K HN 0.851 nan 8.250 nan 0.000 0.443 149 G N 3.636 112.484 108.800 0.081 0.000 2.386 149 G HA2 -0.274 3.686 3.960 0.000 0.000 0.295 149 G HA3 -0.274 3.686 3.960 0.000 0.000 0.295 149 G C -0.665 174.277 174.900 0.069 0.000 0.979 149 G CA 1.147 46.266 45.100 0.031 0.000 1.193 149 G HN 0.625 nan 8.290 nan 0.000 0.508 150 Y N -1.670 118.663 120.300 0.055 0.000 2.567 150 Y HA 0.888 5.438 4.550 0.000 0.000 0.333 150 Y C -0.451 175.574 175.900 0.209 0.000 1.106 150 Y CA -3.265 54.817 58.100 -0.030 0.000 1.157 150 Y CB 1.540 39.798 38.460 -0.337 0.000 1.277 150 Y HN 0.512 nan 8.280 nan 0.000 0.490 151 F N 3.037 123.139 119.950 0.252 0.000 2.669 151 F HA 0.607 5.134 4.527 0.000 0.000 0.315 151 F C -3.133 172.969 175.800 0.504 0.000 1.109 151 F CA -1.839 56.377 58.000 0.359 0.000 1.028 151 F CB 2.214 41.329 39.000 0.192 0.000 1.287 151 F HN 0.485 nan 8.300 nan 0.000 0.452 152 P HA 0.270 nan 4.420 nan 0.000 0.314 152 P C -1.071 176.180 177.300 -0.083 0.000 1.306 152 P CA -0.281 62.258 63.100 -0.935 0.000 0.782 152 P CB 1.312 32.312 31.700 -1.167 0.000 1.337 153 E N 0.274 120.325 120.200 -0.249 0.000 2.390 153 E HA 0.244 4.594 4.350 0.000 0.000 0.261 153 E C -1.726 174.831 176.600 -0.073 0.000 1.076 153 E CA -0.888 55.418 56.400 -0.156 0.000 0.905 153 E CB 0.013 29.487 29.700 -0.376 0.000 0.984 153 E HN 0.439 nan 8.360 nan 0.000 0.427 154 P HA 0.356 nan 4.420 nan 0.000 0.295 154 P C -1.025 176.240 177.300 -0.059 0.000 1.303 154 P CA -0.617 62.461 63.100 -0.037 0.000 0.907 154 P CB 1.449 33.117 31.700 -0.053 0.000 1.322 155 V N -3.772 116.025 119.914 -0.194 0.000 2.769 155 V HA 0.710 4.830 4.120 0.000 0.000 0.312 155 V C -0.436 175.560 176.094 -0.165 0.000 1.061 155 V CA -0.496 61.627 62.300 -0.295 0.000 0.931 155 V CB 1.353 32.780 31.823 -0.660 0.000 1.010 155 V HN 0.484 nan 8.190 nan 0.000 0.433 156 T N 3.471 117.944 114.554 -0.134 0.000 2.821 156 T HA 0.573 4.923 4.350 0.000 0.000 0.307 156 T C -0.267 174.361 174.700 -0.121 0.000 1.034 156 T CA -0.298 61.744 62.100 -0.097 0.000 0.953 156 T CB 1.044 69.869 68.868 -0.073 0.000 0.968 156 T HN 0.678 nan 8.240 nan 0.000 0.462 157 V N 2.793 122.640 119.914 -0.111 0.000 2.439 157 V HA 0.832 4.952 4.120 0.000 0.000 0.282 157 V C 0.545 176.538 176.094 -0.168 0.000 1.039 157 V CA -0.457 61.738 62.300 -0.174 0.000 0.913 157 V CB 0.923 32.660 31.823 -0.144 0.000 0.983 157 V HN 1.117 nan 8.190 nan 0.000 0.460 158 S N 3.001 118.531 115.700 -0.284 0.000 2.599 158 S HA 0.834 5.304 4.470 0.000 0.000 0.287 158 S C -1.361 173.006 174.600 -0.389 0.000 1.105 158 S CA -0.724 57.362 58.200 -0.190 0.000 0.899 158 S CB 1.227 64.369 63.200 -0.095 0.000 1.100 158 S HN 0.580 nan 8.310 nan 0.000 0.482 159 W N 1.409 122.699 121.300 -0.017 0.000 2.587 159 W HA 0.523 5.183 4.660 0.000 0.000 0.324 159 W C 0.061 176.576 176.519 -0.007 0.000 1.040 159 W CA -0.237 57.101 57.345 -0.012 0.000 1.222 159 W CB 1.032 30.482 29.460 -0.018 0.000 1.381 159 W HN 0.732 nan 8.180 nan 0.000 0.483 160 N N 2.464 121.276 118.700 0.186 0.000 2.705 160 N HA -0.249 4.491 4.740 0.000 0.000 0.255 160 N C 0.723 176.274 175.510 0.069 0.000 1.008 160 N CA 2.266 55.388 53.050 0.120 0.000 0.742 160 N CB -1.582 36.988 38.487 0.140 0.000 0.906 160 N HN 0.942 nan 8.380 nan 0.000 0.541 161 T N -2.603 111.967 114.554 0.028 0.000 4.093 161 T HA 0.011 4.361 4.350 0.000 0.000 0.334 161 T C 1.858 176.570 174.700 0.019 0.000 0.773 161 T CA 2.367 64.471 62.100 0.007 0.000 1.900 161 T CB -1.750 67.121 68.868 0.006 0.000 1.911 161 T HN 1.946 nan 8.240 nan 0.000 0.844 162 G N -1.609 107.217 108.800 0.044 0.000 2.195 162 G HA2 -0.092 3.868 3.960 0.000 0.000 0.246 162 G HA3 -0.092 3.868 3.960 0.000 0.000 0.246 162 G C 1.402 176.331 174.900 0.049 0.000 0.984 162 G CA 1.070 46.197 45.100 0.045 0.000 0.633 162 G HN 1.507 nan 8.290 nan 0.000 0.525 163 S N -0.545 115.188 115.700 0.055 0.000 2.382 163 S HA 0.087 4.557 4.470 0.000 0.000 0.228 163 S C 0.982 175.613 174.600 0.051 0.000 1.027 163 S CA 0.871 59.098 58.200 0.046 0.000 0.991 163 S CB -0.015 63.214 63.200 0.048 0.000 0.823 163 S HN 0.338 nan 8.310 nan 0.000 0.469 164 L N 2.732 124.005 121.223 0.084 0.000 2.356 164 L HA 0.235 4.575 4.340 0.000 0.000 0.282 164 L C 1.112 178.018 176.870 0.060 0.000 1.132 164 L CA -0.032 54.848 54.840 0.068 0.000 0.923 164 L CB 0.365 42.490 42.059 0.110 0.000 1.278 164 L HN 0.169 nan 8.230 nan 0.000 0.436 165 S N -0.966 114.743 115.700 0.015 0.000 2.499 165 S HA 0.139 4.609 4.470 0.000 0.000 0.225 165 S C 0.782 175.353 174.600 -0.048 0.000 1.050 165 S CA 0.090 58.289 58.200 -0.001 0.000 0.928 165 S CB 0.065 63.264 63.200 -0.003 0.000 0.803 165 S HN 0.530 nan 8.310 nan 0.000 0.506 166 S N 0.437 116.099 115.700 -0.063 0.000 2.616 166 S HA 0.657 5.127 4.470 0.000 0.000 0.277 166 S C 1.129 175.643 174.600 -0.145 0.000 1.234 166 S CA -0.015 58.128 58.200 -0.096 0.000 1.028 166 S CB 0.816 63.978 63.200 -0.064 0.000 0.988 166 S HN 1.389 nan 8.310 nan 0.000 0.522 167 G N 0.187 108.870 108.800 -0.195 0.000 2.162 167 G HA2 -0.230 3.730 3.960 0.000 0.000 0.260 167 G HA3 -0.230 3.730 3.960 0.000 0.000 0.260 167 G C 0.008 174.701 174.900 -0.345 0.000 0.976 167 G CA 0.106 45.076 45.100 -0.216 0.000 0.655 167 G HN 1.110 nan 8.290 nan 0.000 0.533 168 V N 2.004 121.683 119.914 -0.390 0.000 2.546 168 V HA 0.552 4.672 4.120 0.000 0.000 0.284 168 V C 0.219 176.036 176.094 -0.462 0.000 1.050 168 V CA -0.426 61.683 62.300 -0.319 0.000 0.981 168 V CB 1.427 33.196 31.823 -0.090 0.000 0.990 168 V HN 0.366 nan 8.190 nan 0.000 0.474 169 H N 2.027 121.106 119.070 0.015 0.000 3.108 169 H HA 0.325 4.881 4.556 0.000 0.000 0.329 169 H C -0.626 174.760 175.328 0.097 0.000 0.978 169 H CA -0.413 55.615 56.048 -0.033 0.000 1.413 169 H CB 1.958 31.674 29.762 -0.077 0.000 1.670 169 H HN 0.558 nan 8.280 nan 0.000 0.512 170 T N 4.812 119.442 114.554 0.127 0.000 2.749 170 T HA 0.318 4.668 4.350 0.000 0.000 0.287 170 T C 0.257 175.019 174.700 0.104 0.000 0.970 170 T CA -0.437 61.792 62.100 0.215 0.000 0.980 170 T CB 0.183 69.138 68.868 0.145 0.000 0.924 170 T HN 0.136 nan 8.240 nan 0.000 0.456 171 F N 4.344 124.365 119.950 0.117 0.000 2.370 171 F HA 0.415 4.942 4.527 0.000 0.000 0.324 171 F C -1.459 174.391 175.800 0.083 0.000 1.116 171 F CA -2.496 55.558 58.000 0.090 0.000 1.123 171 F CB 0.088 39.134 39.000 0.076 0.000 1.238 171 F HN 0.332 nan 8.300 nan 0.000 0.536 172 P HA 0.147 nan 4.420 nan 0.000 0.265 172 P C -0.822 176.591 177.300 0.188 0.000 1.193 172 P CA -0.179 63.016 63.100 0.159 0.000 0.765 172 P CB 0.610 32.383 31.700 0.122 0.000 0.823 173 A N 3.405 126.328 122.820 0.170 0.000 2.346 173 A HA 0.466 4.786 4.320 0.000 0.000 0.252 173 A C 0.340 178.050 177.584 0.210 0.000 1.089 173 A CA -0.208 51.952 52.037 0.206 0.000 0.797 173 A CB 0.135 19.258 19.000 0.204 0.000 1.047 173 A HN 0.535 nan 8.150 nan 0.000 0.494 174 V N -0.903 119.133 119.914 0.203 0.000 2.735 174 V HA 0.758 4.878 4.120 0.000 0.000 0.310 174 V C -0.837 175.308 176.094 0.086 0.000 1.061 174 V CA -0.968 61.416 62.300 0.139 0.000 0.913 174 V CB 1.429 33.299 31.823 0.078 0.000 1.005 174 V HN 0.858 nan 8.190 nan 0.000 0.428 175 L N 4.633 125.849 121.223 -0.011 0.000 2.282 175 L HA 0.677 5.017 4.340 0.000 0.000 0.288 175 L C -0.053 176.729 176.870 -0.146 0.000 1.033 175 L CA 0.263 54.968 54.840 -0.225 0.000 0.807 175 L CB 1.461 43.337 42.059 -0.304 0.000 1.209 175 L HN 1.008 nan 8.230 nan 0.000 0.423 176 Q N 2.949 122.649 119.800 -0.166 0.000 2.878 176 Q HA 0.489 4.829 4.340 0.000 0.000 0.232 176 Q C -0.725 175.203 176.000 -0.119 0.000 0.893 176 Q CA -0.616 55.124 55.803 -0.106 0.000 0.742 176 Q CB 0.889 29.589 28.738 -0.064 0.000 1.354 176 Q HN 0.515 nan 8.270 nan 0.000 0.466 177 S N 2.468 118.094 115.700 -0.123 0.000 3.963 177 S HA -0.106 4.364 4.470 0.000 0.000 0.438 177 S C -0.036 174.463 174.600 -0.168 0.000 0.879 177 S CA 0.805 58.932 58.200 -0.121 0.000 1.262 177 S CB -1.178 61.969 63.200 -0.089 0.000 0.850 177 S HN 1.008 nan 8.310 nan 0.000 0.570 178 D N -0.660 119.614 120.400 -0.210 0.000 2.931 178 D HA -0.222 4.418 4.640 0.000 0.000 0.228 178 D C -0.105 176.024 176.300 -0.285 0.000 1.180 178 D CA 1.482 55.312 54.000 -0.283 0.000 0.784 178 D CB -0.679 39.924 40.800 -0.329 0.000 1.093 178 D HN 0.639 nan 8.370 nan 0.000 0.421 179 L N 0.465 121.532 121.223 -0.259 0.000 2.406 179 L HA 0.330 4.670 4.340 0.000 0.000 0.272 179 L C -0.120 176.573 176.870 -0.296 0.000 0.980 179 L CA -0.888 53.841 54.840 -0.185 0.000 0.831 179 L CB 1.377 43.373 42.059 -0.104 0.000 1.253 179 L HN -0.196 nan 8.230 nan 0.000 0.406 180 Y N 1.260 121.372 120.300 -0.313 0.000 2.301 180 Y HA 0.461 5.011 4.550 0.000 0.000 0.328 180 Y C 0.781 176.351 175.900 -0.551 0.000 1.242 180 Y CA -0.011 57.777 58.100 -0.520 0.000 1.323 180 Y CB 1.737 39.656 38.460 -0.902 0.000 1.266 180 Y HN 0.430 nan 8.280 nan 0.000 0.527 181 T N 4.542 119.067 114.554 -0.048 0.000 3.105 181 T HA 0.594 4.944 4.350 0.000 0.000 0.321 181 T C -1.665 173.147 174.700 0.187 0.000 1.135 181 T CA -0.754 61.401 62.100 0.092 0.000 1.053 181 T CB 0.423 69.335 68.868 0.072 0.000 1.133 181 T HN 0.761 nan 8.240 nan 0.000 0.463 182 L N 2.621 124.010 121.223 0.275 0.000 2.322 182 L HA 0.988 5.328 4.340 0.000 0.000 0.252 182 L C -1.319 175.668 176.870 0.194 0.000 1.055 182 L CA -0.691 54.295 54.840 0.243 0.000 0.849 182 L CB 2.054 44.288 42.059 0.292 0.000 1.446 182 L HN 0.701 nan 8.230 nan 0.000 0.416 183 S N 0.661 116.477 115.700 0.193 0.000 2.541 183 S HA 0.672 5.142 4.470 0.000 0.000 0.280 183 S C -1.346 173.427 174.600 0.287 0.000 1.112 183 S CA -0.361 57.940 58.200 0.168 0.000 0.925 183 S CB 1.855 65.079 63.200 0.041 0.000 1.067 183 S HN 0.826 nan 8.310 nan 0.000 0.479 184 S N 2.086 117.975 115.700 0.316 0.000 2.526 184 S HA 0.815 5.285 4.470 0.000 0.000 0.293 184 S C -0.851 174.099 174.600 0.583 0.000 1.092 184 S CA -0.421 58.067 58.200 0.480 0.000 0.980 184 S CB 1.236 64.696 63.200 0.433 0.000 1.048 184 S HN 1.038 nan 8.310 nan 0.000 0.483 185 S N 2.347 118.328 115.700 0.469 0.000 2.599 185 S HA 0.871 5.341 4.470 0.000 0.000 0.294 185 S C -1.078 173.351 174.600 -0.284 0.000 1.094 185 S CA -0.777 57.497 58.200 0.124 0.000 0.931 185 S CB 1.580 64.870 63.200 0.149 0.000 1.093 185 S HN 1.017 nan 8.310 nan 0.000 0.488 186 V N 1.208 120.682 119.914 -0.732 0.000 2.808 186 V HA 0.682 4.802 4.120 0.000 0.000 0.308 186 V C -1.109 174.692 176.094 -0.489 0.000 1.099 186 V CA -0.133 61.678 62.300 -0.815 0.000 0.920 186 V CB 2.214 33.120 31.823 -1.528 0.000 1.014 186 V HN 1.146 nan 8.190 nan 0.000 0.425 187 T N 6.167 120.551 114.554 -0.282 0.000 2.794 187 T HA 0.724 5.074 4.350 0.000 0.000 0.280 187 T C -0.408 174.201 174.700 -0.152 0.000 0.987 187 T CA -0.233 61.760 62.100 -0.179 0.000 0.993 187 T CB 1.345 70.169 68.868 -0.073 0.000 0.939 187 T HN 1.135 nan 8.240 nan 0.000 0.449 188 V N 1.226 121.066 119.914 -0.123 0.000 3.160 188 V HA 0.795 4.915 4.120 0.000 0.000 0.310 188 V C -3.170 172.916 176.094 -0.014 0.000 1.181 188 V CA -3.423 58.839 62.300 -0.063 0.000 1.047 188 V CB 1.731 33.525 31.823 -0.049 0.000 1.068 188 V HN 0.466 nan 8.190 nan 0.000 0.441 189 P HA 0.215 nan 4.420 nan 0.000 0.271 189 P C 1.008 178.344 177.300 0.061 0.000 1.220 189 P CA 0.416 63.533 63.100 0.029 0.000 0.768 189 P CB 1.016 32.732 31.700 0.027 0.000 0.848 190 S N 1.408 117.144 115.700 0.061 0.000 2.461 190 S HA -0.226 4.244 4.470 0.000 0.000 0.246 190 S C 1.673 176.333 174.600 0.099 0.000 1.007 190 S CA 1.768 60.024 58.200 0.093 0.000 0.976 190 S CB -1.241 62.001 63.200 0.069 0.000 0.763 190 S HN 0.557 nan 8.310 nan 0.000 0.508 191 S N 0.977 116.719 115.700 0.070 0.000 2.425 191 S HA -0.041 4.429 4.470 0.000 0.000 0.225 191 S C 1.819 176.460 174.600 0.069 0.000 1.024 191 S CA 0.918 59.150 58.200 0.054 0.000 0.951 191 S CB -1.266 61.955 63.200 0.035 0.000 0.796 191 S HN 0.484 nan 8.310 nan 0.000 0.498 192 T N 0.481 115.091 114.554 0.094 0.000 2.759 192 T HA -0.058 4.292 4.350 0.000 0.000 0.269 192 T C 0.065 174.880 174.700 0.192 0.000 1.042 192 T CA 1.378 63.549 62.100 0.118 0.000 1.140 192 T CB -0.230 68.705 68.868 0.111 0.000 0.864 192 T HN 0.715 nan 8.240 nan 0.000 0.455 193 W N 0.500 121.802 121.300 0.002 0.000 2.844 193 W HA 0.447 5.107 4.660 0.000 0.000 0.340 193 W C -2.593 173.931 176.519 0.009 0.000 1.093 193 W CA -2.256 55.095 57.345 0.009 0.000 1.212 193 W CB 1.481 30.946 29.460 0.009 0.000 1.422 193 W HN -0.181 nan 8.180 nan 0.000 0.515 194 P HA -0.111 nan 4.420 nan 0.000 0.237 194 P C 1.705 178.727 177.300 -0.463 0.000 1.178 194 P CA 1.288 63.630 63.100 -1.263 0.000 0.766 194 P CB 0.293 31.302 31.700 -1.151 0.000 0.876 195 S N 0.002 115.569 115.700 -0.222 0.000 2.434 195 S HA -0.241 4.229 4.470 0.000 0.000 0.240 195 S C 1.037 175.607 174.600 -0.049 0.000 1.052 195 S CA 1.471 59.613 58.200 -0.097 0.000 1.198 195 S CB -0.648 62.535 63.200 -0.030 0.000 1.124 195 S HN 0.172 nan 8.310 nan 0.000 0.426 196 E N 0.801 121.015 120.200 0.024 0.000 2.319 196 E HA 0.361 4.712 4.350 0.000 0.000 0.268 196 E C -0.621 176.058 176.600 0.131 0.000 1.050 196 E CA -0.010 56.432 56.400 0.070 0.000 0.878 196 E CB 1.188 30.944 29.700 0.092 0.000 1.066 196 E HN 0.312 nan 8.360 nan 0.000 0.406 197 T N 2.101 116.731 114.554 0.126 0.000 2.884 197 T HA 0.386 4.736 4.350 0.000 0.000 0.298 197 T C -0.671 174.174 174.700 0.241 0.000 0.998 197 T CA -0.436 61.770 62.100 0.176 0.000 1.124 197 T CB 0.552 69.490 68.868 0.117 0.000 0.931 197 T HN 0.229 nan 8.240 nan 0.000 0.531 198 V N 3.733 123.844 119.914 0.327 0.000 2.483 198 V HA 0.538 4.658 4.120 0.000 0.000 0.297 198 V C -0.096 176.167 176.094 0.282 0.000 1.027 198 V CA -0.749 61.732 62.300 0.301 0.000 0.855 198 V CB 2.137 34.111 31.823 0.252 0.000 0.995 198 V HN 1.016 nan 8.190 nan 0.000 0.424 199 T N 3.123 117.822 114.554 0.242 0.000 2.886 199 T HA 0.413 4.763 4.350 0.000 0.000 0.292 199 T C -0.416 174.278 174.700 -0.010 0.000 1.012 199 T CA -0.479 61.692 62.100 0.119 0.000 0.982 199 T CB 1.458 70.362 68.868 0.060 0.000 1.018 199 T HN 0.961 nan 8.240 nan 0.000 0.451 200 c N 2.952 121.384 118.600 -0.280 0.000 2.319 200 c HA 0.754 5.324 4.570 0.000 0.000 0.335 200 c C -0.292 173.525 174.090 -0.454 0.000 1.274 200 c CA -1.090 54.763 56.329 -0.793 0.000 1.806 200 c CB -0.986 40.632 42.510 -1.487 0.000 2.329 200 c HN 0.880 nan 8.230 nan 0.000 0.524 201 N N 3.015 121.472 118.700 -0.405 0.000 2.485 201 N HA 0.527 5.267 4.740 0.000 0.000 0.243 201 N C -0.779 174.582 175.510 -0.249 0.000 0.987 201 N CA -0.450 52.453 53.050 -0.245 0.000 0.940 201 N CB 1.583 39.975 38.487 -0.158 0.000 1.122 201 N HN 0.633 nan 8.380 nan 0.000 0.509 202 V N 1.007 120.791 119.914 -0.216 0.000 2.472 202 V HA 0.822 4.942 4.120 0.000 0.000 0.290 202 V C 0.069 176.078 176.094 -0.142 0.000 1.037 202 V CA -0.734 61.448 62.300 -0.197 0.000 0.908 202 V CB 1.207 32.908 31.823 -0.203 0.000 0.985 202 V HN 0.784 nan 8.190 nan 0.000 0.454 203 A N 2.889 125.633 122.820 -0.128 0.000 2.393 203 A HA 0.720 5.040 4.320 0.000 0.000 0.306 203 A C -1.119 176.437 177.584 -0.047 0.000 1.050 203 A CA -0.488 51.502 52.037 -0.079 0.000 0.724 203 A CB 1.101 20.058 19.000 -0.072 0.000 1.248 203 A HN 0.953 nan 8.150 nan 0.000 0.424 204 H N 3.618 122.601 119.070 -0.144 0.000 2.541 204 H HA 0.439 4.995 4.556 0.000 0.000 0.246 204 H C -2.421 172.855 175.328 -0.087 0.000 1.341 204 H CA -2.192 53.766 56.048 -0.150 0.000 1.469 204 H CB 1.037 30.716 29.762 -0.138 0.000 1.472 204 H HN 0.328 nan 8.280 nan 0.000 0.503 205 P HA -0.279 nan 4.420 nan 0.000 0.217 205 P C 1.404 178.525 177.300 -0.297 0.000 1.162 205 P CA 2.589 65.572 63.100 -0.195 0.000 0.901 205 P CB 0.149 31.768 31.700 -0.135 0.000 0.793 206 A N -0.465 122.056 122.820 -0.499 0.000 2.042 206 A HA -0.216 4.104 4.320 0.000 0.000 0.222 206 A C 2.030 179.427 177.584 -0.312 0.000 1.167 206 A CA 2.447 54.231 52.037 -0.422 0.000 0.649 206 A CB -1.351 17.367 19.000 -0.469 0.000 0.809 206 A HN 0.399 nan 8.150 nan 0.000 0.457 207 S N -2.783 112.694 115.700 -0.370 0.000 2.663 207 S HA 0.347 4.817 4.470 0.000 0.000 0.243 207 S C 0.466 175.047 174.600 -0.031 0.000 1.009 207 S CA 0.713 58.871 58.200 -0.070 0.000 0.988 207 S CB -0.222 63.066 63.200 0.147 0.000 0.896 207 S HN 0.768 nan 8.310 nan 0.000 0.502 208 S N 0.938 116.594 115.700 -0.073 0.000 3.581 208 S HA -0.135 4.335 4.470 0.000 0.000 0.354 208 S C 0.109 174.701 174.600 -0.013 0.000 1.059 208 S CA 1.136 59.312 58.200 -0.040 0.000 1.060 208 S CB -2.232 60.952 63.200 -0.025 0.000 0.908 208 S HN 0.799 nan 8.310 nan 0.000 0.475 209 T N 1.626 116.183 114.554 0.005 0.000 2.823 209 T HA 0.612 4.962 4.350 0.000 0.000 0.279 209 T C -0.197 174.505 174.700 0.002 0.000 0.998 209 T CA -0.610 61.503 62.100 0.023 0.000 0.994 209 T CB 1.941 70.851 68.868 0.070 0.000 0.960 209 T HN 0.316 nan 8.240 nan 0.000 0.448 210 K N 2.328 122.717 120.400 -0.019 0.000 2.507 210 K HA 0.651 4.971 4.320 0.000 0.000 0.251 210 K C -1.879 174.691 176.600 -0.051 0.000 0.943 210 K CA -0.650 55.613 56.287 -0.041 0.000 0.794 210 K CB 1.487 33.963 32.500 -0.039 0.000 1.188 210 K HN 0.395 nan 8.250 nan 0.000 0.428 211 V N 3.222 123.091 119.914 -0.075 0.000 2.577 211 V HA 0.335 4.455 4.120 0.000 0.000 0.303 211 V C -1.115 174.920 176.094 -0.099 0.000 1.042 211 V CA -0.971 61.280 62.300 -0.081 0.000 0.872 211 V CB 1.864 33.629 31.823 -0.097 0.000 0.998 211 V HN 0.774 nan 8.190 nan 0.000 0.423 212 D N 3.586 123.939 120.400 -0.078 0.000 2.303 212 D HA 0.465 5.105 4.640 0.000 0.000 0.236 212 D C -0.418 175.844 176.300 -0.063 0.000 1.068 212 D CA -0.508 53.444 54.000 -0.081 0.000 0.830 212 D CB 2.394 43.162 40.800 -0.053 0.000 1.109 212 D HN 0.318 nan 8.370 nan 0.000 0.496 213 K N 1.826 122.180 120.400 -0.076 0.000 2.425 213 K HA 0.155 4.475 4.320 0.000 0.000 0.259 213 K C -0.346 176.259 176.600 0.009 0.000 0.978 213 K CA -0.699 55.567 56.287 -0.035 0.000 0.883 213 K CB 1.118 33.587 32.500 -0.052 0.000 1.110 213 K HN 0.102 nan 8.250 nan 0.000 0.436 214 K N 4.321 124.750 120.400 0.048 0.000 2.412 214 K HA 0.081 4.401 4.320 0.000 0.000 0.281 214 K C -0.288 176.400 176.600 0.148 0.000 1.027 214 K CA -0.371 55.977 56.287 0.102 0.000 0.989 214 K CB 0.356 32.916 32.500 0.100 0.000 0.935 214 K HN 0.632 nan 8.250 nan 0.000 0.475 215 I N 5.703 126.404 120.570 0.218 0.000 2.297 215 I HA 0.158 4.328 4.170 0.000 0.000 0.291 215 I C -0.819 175.550 176.117 0.420 0.000 1.033 215 I CA -0.408 61.048 61.300 0.260 0.000 1.253 215 I CB 0.874 39.005 38.000 0.219 0.000 1.396 215 I HN 0.300 nan 8.210 nan 0.000 0.476 216 V N 6.141 126.259 119.914 0.340 0.000 2.769 216 V HA 0.774 4.894 4.120 0.000 0.000 0.312 216 V C -1.998 174.319 176.094 0.372 0.000 1.058 216 V CA -1.427 61.069 62.300 0.327 0.000 0.952 216 V CB 0.785 32.704 31.823 0.160 0.000 1.019 216 V HN 0.765 nan 8.190 nan 0.000 0.445 217 P HA 0.000 nan 4.420 nan 0.000 0.216 217 P CA 0.000 63.239 63.100 0.232 0.000 0.800 217 P CB 0.000 31.648 31.700 -0.087 0.000 0.726